ID: ALA2063041
Chembl Id: CHEMBL2063041
PubChem CID: 53390361
Max Phase: Preclinical
Molecular Formula: C14H17N3O5
Molecular Weight: 307.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1nc(NCc2ccco2)ccn1[C@H]1C[C@H](O)[C@@H](CO)O1
Standard InChI: InChI=1S/C14H17N3O5/c18-8-11-10(19)6-13(22-11)17-4-3-12(16-14(17)20)15-7-9-2-1-5-21-9/h1-5,10-11,13,18-19H,6-8H2,(H,15,16,20)/t10-,11+,13+/m0/s1
Standard InChI Key: IPAHXSYYUYRPBD-DMDPSCGWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 307.31 | Molecular Weight (Monoisotopic): 307.1168 | AlogP: 0.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.89 | CX Basic pKa: ┄ | CX LogP: -0.83 | CX LogD: -0.83 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: 0.01 |
| 1. Plitta B, Adamska E, Giel-Pietraszuk M, Fedoruk-Wyszomirska A, Naskręt-Barciszewska M, Markiewicz WT, Barciszewski J.. (2012) New cytosine derivatives as inhibitors of DNA methylation., 55 [PMID:22854677] [10.1016/j.ejmech.2012.07.024] |
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